(3,4-dichlorophenyl) 2-bromobenzoate

C13H7BrCl2O2 — CID 532491

IUPAC(3,4-dichlorophenyl) 2-bromobenzoate
SMILESO=C(Oc1ccc(Cl)c(Cl)c1)c1ccccc1Br
InChIInChI=1S/C13H7BrCl2O2/c14-10-4-2-1-3-9(10)13(17)18-8-5-6-11(15)12(16)7-8/h1-7H
InChIKeyGZDKZNTZGVTCOJ-UHFFFAOYSA-N
MW346.01 g/mol
LogP4.98
Rot. Bonds2

About (3,4-dichlorophenyl) 2-bromobenzoate

(3,4-dichlorophenyl) 2-bromobenzoate (PubChem CID 532491) has the molecular formula C13H7BrCl2O2 and a molecular weight of 346.01 g/mol. Its IUPAC name is (3,4-dichlorophenyl) 2-bromobenzoate.

Molecular Properties

Compound Name(3,4-dichlorophenyl) 2-bromobenzoate
PubChem CID532491
Molecular FormulaC13H7BrCl2O2
Molecular Weight346.01 g/mol
Exact Mass343.90
IUPAC Name(3,4-dichlorophenyl) 2-bromobenzoate
SMILESO=C(Oc1ccc(Cl)c(Cl)c1)c1ccccc1Br
InChIInChI=1S/C13H7BrCl2O2/c14-10-4-2-1-3-9(10)13(17)18-8-5-6-11(15)12(16)7-8/h1-7H
InChIKeyGZDKZNTZGVTCOJ-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.01
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-iodophenyl) 2-bromobenzoate
CID 7924344
(3,4-dichlorophenyl)methyl 2-bromobenzoate
CID 4771233
[4-[[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3480577
(3,4-dichlorophenyl) 2,4-dichlorobenzoate
CID 2805035
(2-bromobenzoyl) 2-chlorobenzoate
CID 88812522
naphthalen-2-yl 5-bromo-2-chlorobenzoate
CID 7926818
(3,4-dichlorophenyl) naphthalene-2-carboxylate
CID 7959552
(4-nitrophenyl) 2-bromobenzoate
CID 532492
(5,7-dichloroquinolin-8-yl) 2-bromobenzoate
CID 4196759
[(Z)-1-(3,4-dichlorophenyl)ethylideneamino] 2-bromobenzoate
CID 6084821
[3-(cyclopropanecarbonyloxy)phenyl] 2-bromobenzoate
CID 91728177
(2-bromophenyl)-(2-chloro-4-methoxyphenyl)methanone
CID 43561746

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl) 2-bromobenzoate?
The IUPAC name of (3,4-dichlorophenyl) 2-bromobenzoate (CID 532491) is (3,4-dichlorophenyl) 2-bromobenzoate.
What is the SMILES notation for (3,4-dichlorophenyl) 2-bromobenzoate?
The canonical SMILES for (3,4-dichlorophenyl) 2-bromobenzoate is O=C(Oc1ccc(Cl)c(Cl)c1)c1ccccc1Br.
What is the InChIKey of (3,4-dichlorophenyl) 2-bromobenzoate?
The InChIKey is GZDKZNTZGVTCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2O2/c14-10-4-2-1-3-9(10)13(17)18-8-5-6-11(15)12(16)7-8/h1-7H.
What are the key properties of (3,4-dichlorophenyl) 2-bromobenzoate?
(3,4-dichlorophenyl) 2-bromobenzoate has a molecular weight of 346.01 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl) 2-bromobenzoate is sourced from PubChem (CID 532491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).